data_7073 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure Determination of a New Protein (PF1455) from Backbone-Centered NMR Data and NMR-Assisted Structure Prediction ; _BMRB_accession_number 7073 _BMRB_flat_file_name bmr7073.str _Entry_type original _Submission_date 2006-04-18 _Accession_date 2006-04-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Limited amounts of structural data are used to improve an initial homology search and data are subsequently used to produce a structure by data-constarined refinement of an identified structure template ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Prestegard James H. . 2 Bansal Sonal . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 residual_dipolar_couplings 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 69 "15N chemical shifts" 68 "coupling constants" 59 "residual dipolar couplings" 172 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-07 update BMRB 'change N to H for: 16 THR N 6.829' 2008-07-07 update BMRB 'complete entry citation' 2006-06-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure determination of a new protein from backbone-centered NMR data and NMR-assisted structure prediction ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16927360 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mayer Kristen L. . 2 Qu Ying . . 3 Bansal Sonal . . 4 LeBlond Peter D. . 5 Jenney Frank E. Jr. 6 Brereton P. S. . 7 Adams Mike W. . 8 Xu Ying . . 9 Prestegard James H. . stop_ _Journal_abbreviation Proteins _Journal_volume 65 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 480 _Page_last 489 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pfam _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pfam $Pfam stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Pfam _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PF1455 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; AHHHHHHGSKWIKFTTNLTP EEAKIVQYELSTRDEFYRVF INPYAKVAEVVIDDSKVNIE ELKEKLKGEVIEEKEITLEE LI ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 HIS 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 GLY 9 SER 10 LYS 11 TRP 12 ILE 13 LYS 14 PHE 15 THR 16 THR 17 ASN 18 LEU 19 THR 20 PRO 21 GLU 22 GLU 23 ALA 24 LYS 25 ILE 26 VAL 27 GLN 28 TYR 29 GLU 30 LEU 31 SER 32 THR 33 ARG 34 ASP 35 GLU 36 PHE 37 TYR 38 ARG 39 VAL 40 PHE 41 ILE 42 ASN 43 PRO 44 TYR 45 ALA 46 LYS 47 VAL 48 ALA 49 GLU 50 VAL 51 VAL 52 ILE 53 ASP 54 ASP 55 SER 56 LYS 57 VAL 58 ASN 59 ILE 60 GLU 61 GLU 62 LEU 63 LYS 64 GLU 65 LYS 66 LEU 67 LYS 68 GLY 69 GLU 70 VAL 71 ILE 72 GLU 73 GLU 74 LYS 75 GLU 76 ILE 77 THR 78 LEU 79 GLU 80 GLU 81 LEU 82 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2F40 "Structure Of A Novel Protein From Backbone-Centered Nmr Data And Nmr- Assisted Structure Prediction" 100.00 96 98.78 100.00 1.02e-49 GB AAL81579 "hypothetical protein PF1455 [Pyrococcus furiosus DSM 3638]" 89.02 88 98.63 100.00 8.35e-42 GB AFN04238 "hypothetical protein PFC_06510 [Pyrococcus furiosus COM1]" 89.02 88 98.63 100.00 8.35e-42 REF NP_579184 "hypothetical protein PF1455 [Pyrococcus furiosus DSM 3638]" 89.02 88 98.63 100.00 8.35e-42 REF WP_011012602 "hypothetical protein [Pyrococcus furiosus]" 89.02 88 98.63 100.00 8.35e-42 REF YP_006492530 "hypothetical protein PFC_06510 [Pyrococcus furiosus COM1]" 89.02 88 98.63 100.00 8.35e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pfam 'Pyrococcus furiosus' 2261 Archaea . Pyrococcus furiosus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Pfam 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.2mM PF1455 U-15N/16%13C; 20mM Tris; 70mM NaCl; 3% C12E5/hexanol' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfam 1.2 mM '[U-15N; U-16% 13C]' Tris 20 mM . NaCl 70 mM . C12E5/hexanol 3 % . stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM PF1455 U-15N; 20mM Tris; 70mM NaCl;' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfam 2 mM [U-15N] Tris 20 mM . NaCl 70 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.14mM PF1455 U-15N/16%13C; 11mM Tris; 40mM NaCl; 10mg/ml Phage' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pfam 1.14 mM '[U-15N; U-16% 13C]' Tris 11 mM . NaCl 40 mM . Phage 10 mg/ml . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_IPAP_HSQC_(example)_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H15N IPAP HSQC_(example)' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_soft_HNCA_ECOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'soft HNCA ECOSY' _Sample_label . save_ save_NOESY-15N_edited_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'NOESY-15N edited' _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.0 pH temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name Pfam _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 9 9 SER H H 8.303 0.048 1 2 9 9 SER CA C 58.035 0.01 1 3 9 9 SER N N 114.981 0.01 1 4 10 10 LYS H H 8.859 0.048 1 5 10 10 LYS HA H 5.063 0.048 1 6 10 10 LYS CA C 55.34 0.01 1 7 10 10 LYS N N 122.441 0.01 1 8 11 11 TRP H H 9.224 0.048 1 9 11 11 TRP HA H 5.063 0.048 1 10 11 11 TRP CA C 55.457 0.01 1 11 11 11 TRP N N 127.156 0.01 1 12 12 12 ILE H H 8.57 0.048 1 13 12 12 ILE CA C 60.529 0.01 1 14 12 12 ILE N N 125.022 0.01 1 15 13 13 LYS H H 8.153 0.048 1 16 13 13 LYS HA H 4.912 0.048 1 17 13 13 LYS CA C 54.105 0.01 1 18 13 13 LYS N N 126.425 0.01 1 19 14 14 PHE H H 9.67 0.048 1 20 14 14 PHE HA H 5.586 0.048 1 21 14 14 PHE CA C 56.59 0.01 1 22 14 14 PHE N N 126.109 0.01 1 23 15 15 THR H H 8.92 0.048 1 24 15 15 THR HA H 5.045 0.048 1 25 15 15 THR CA C 61.701 0.01 1 26 15 15 THR N N 110.504 0.01 1 27 16 16 THR HA H 4.646 0.048 1 28 16 16 THR CA C 60.296 0.01 1 29 16 16 THR H H 6.829 0.048 1 30 17 17 ASN H H 7.317 0.048 1 31 17 17 ASN HA H 5.139 0.048 1 32 17 17 ASN CA C 52.266 0.01 1 33 17 17 ASN N N 122.854 0.01 1 34 18 18 LEU H H 7.867 0.048 1 35 18 18 LEU HA H 4.289 0.048 1 36 18 18 LEU CA C 55.469 0.01 1 37 18 18 LEU N N 121.903 0.01 1 38 19 19 THR H H 8.728 0.048 1 39 19 19 THR HA H 4.571 0.048 1 40 19 19 THR CA C 60.396 0.01 1 41 19 19 THR N N 112.922 0.01 1 42 21 21 GLU CA C 60.109 0.01 1 43 21 21 GLU N N 116.134 0.01 1 44 22 22 GLU H H 8.624 0.048 1 45 22 22 GLU CA C 58.618 0.01 1 46 22 22 GLU N N 118.933 0.01 1 47 23 23 ALA H H 9.064 0.048 1 48 23 23 ALA HA H 3.735 0.048 1 49 23 23 ALA CA C 55.089 0.01 1 50 23 23 ALA N N 119.725 0.01 1 51 24 24 LYS H H 7.298 0.048 1 52 24 24 LYS HA H 3.941 0.048 1 53 24 24 LYS CA C 59.632 0.01 1 54 24 24 LYS N N 115.914 0.01 1 55 25 25 ILE H H 6.935 0.048 1 56 25 25 ILE HA H 3.809 0.048 1 57 25 25 ILE CA C 64.174 0.01 1 58 25 25 ILE N N 119.258 0.01 1 59 26 26 VAL H H 8.31 0.048 1 60 26 26 VAL HA H 3.568 0.048 1 61 26 26 VAL CA C 66.653 0.01 1 62 26 26 VAL N N 120.817 0.01 1 63 27 27 GLN H H 8.624 0.048 1 64 27 27 GLN CA C 60.286 0.01 1 65 27 27 GLN N N 118.202 0.01 1 66 28 28 TYR H H 7.382 0.048 1 67 28 28 TYR HA H 4.103 0.048 1 68 28 28 TYR CA C 61.362 0.01 1 69 28 28 TYR N N 118.607 0.01 1 70 29 29 GLU H H 8.356 0.048 1 71 29 29 GLU HA H 3.612 0.048 1 72 29 29 GLU CA C 59.697 0.01 1 73 29 29 GLU N N 120.099 0.01 1 74 30 30 LEU H H 8.367 0.048 1 75 30 30 LEU HA H 3.468 0.048 1 76 30 30 LEU CA C 57.257 0.01 1 77 30 30 LEU N N 115.793 0.01 1 78 31 31 SER H H 7.69 0.048 1 79 31 31 SER HA H 4.068 0.048 1 80 31 31 SER CA C 61.456 0.01 1 81 31 31 SER N N 111.184 0.01 1 82 32 32 THR H H 7.063 0.048 1 83 32 32 THR HA H 4.222 0.048 1 84 32 32 THR CA C 62.292 0.01 1 85 32 32 THR N N 109.613 0.01 1 86 33 33 ARG H H 7.424 0.048 1 87 33 33 ARG CA C 55.973 0.01 1 88 33 33 ARG N N 122.98 0.01 1 89 34 34 ASP H H 8.716 0.048 1 90 34 34 ASP CA C 57.081 0.01 1 91 34 34 ASP N N 123.407 0.01 1 92 36 36 PHE H H 7.482 0.048 1 93 36 36 PHE CA C 57.302 0.01 1 94 36 36 PHE N N 118.291 0.01 1 95 37 37 TYR H H 8.599 0.048 1 96 37 37 TYR HA H 4.527 0.048 1 97 37 37 TYR CA C 57.337 0.01 1 98 37 37 TYR N N 122.947 0.01 1 99 38 38 ARG H H 7.809 0.048 1 100 38 38 ARG CA C 55.526 0.01 1 101 38 38 ARG N N 115.448 0.01 1 102 40 40 PHE H H 9.101 0.048 1 103 40 40 PHE CA C 56.739 0.01 1 104 40 40 PHE N N 127.638 0.01 1 105 41 41 ILE H H 8.44 0.048 1 106 41 41 ILE CA C 61.332 0.01 1 107 41 41 ILE N N 125.281 0.01 1 108 42 42 ASN H H 8.885 0.048 1 109 42 42 ASN HA H 5.224 0.048 1 110 42 42 ASN CA C 48.645 0.01 1 111 42 42 ASN N N 123.858 0.01 1 112 44 44 TYR H H 7.684 0.048 1 113 44 44 TYR HA H 4.366 0.048 1 114 44 44 TYR CA C 59.98 0.01 1 115 44 44 TYR N N 119.256 0.01 1 116 45 45 ALA H H 7.108 0.048 1 117 45 45 ALA CA C 51.513 0.01 1 118 45 45 ALA N N 119.865 0.01 1 119 46 46 LYS H H 7.598 0.048 1 120 46 46 LYS HA H 3.693 0.048 1 121 46 46 LYS CA C 58.305 0.01 1 122 46 46 LYS N N 112.81 0.01 1 123 47 47 VAL H H 7.737 0.048 1 124 47 47 VAL HA H 5.309 0.048 1 125 47 47 VAL CA C 59.692 0.01 1 126 47 47 VAL N N 114.034 0.01 1 127 48 48 ALA H H 9.214 0.048 1 128 48 48 ALA HA H 5.18 0.048 1 129 48 48 ALA CA C 49.933 0.01 1 130 48 48 ALA N N 124.741 0.01 1 131 49 49 GLU H H 9.393 0.048 1 132 49 49 GLU HA H 5.507 0.048 1 133 49 49 GLU CA C 55.076 0.01 1 134 49 49 GLU N N 118.93 0.01 1 135 50 50 VAL H H 8.839 0.048 1 136 50 50 VAL HA H 5.375 0.048 1 137 50 50 VAL CA C 58.088 0.01 1 138 50 50 VAL N N 113.17 0.01 1 139 51 51 VAL H H 8.478 0.048 1 140 51 51 VAL CA C 61.946 0.01 1 141 51 51 VAL N N 120.353 0.01 1 142 52 52 ILE H H 9.176 0.048 1 143 52 52 ILE HA H 5.152 0.048 1 144 52 52 ILE CA C 58.757 0.01 1 145 52 52 ILE N N 120.079 0.01 1 146 53 53 ASP H H 7.796 0.048 1 147 53 53 ASP CA C 53.405 0.01 1 148 53 53 ASP N N 119.997 0.01 1 149 54 54 ASP H H 8.573 0.048 1 150 54 54 ASP HA H 4.134 0.048 1 151 54 54 ASP CA C 55.896 0.01 1 152 54 54 ASP N N 124.024 0.01 1 153 55 55 SER H H 8.553 0.048 1 154 55 55 SER HA H 4.307 0.048 1 155 55 55 SER CA C 60.303 0.01 1 156 55 55 SER N N 114.92 0.01 1 157 56 56 LYS H H 7.503 0.048 1 158 56 56 LYS HA H 4.476 0.048 1 159 56 56 LYS CA C 55.603 0.01 1 160 56 56 LYS N N 119.608 0.01 1 161 57 57 VAL H H 7.082 0.048 1 162 57 57 VAL HA H 3.982 0.048 1 163 57 57 VAL CA C 61.945 0.01 1 164 57 57 VAL N N 118.764 0.01 1 165 59 59 ILE H H 9.031 0.048 1 166 59 59 ILE CA C 62.901 0.01 1 167 59 59 ILE N N 127.726 0.01 1 168 60 60 GLU H H 8.144 0.048 1 169 60 60 GLU HA H 4.015 0.048 1 170 60 60 GLU CA C 59.725 0.01 1 171 60 60 GLU N N 119.913 0.01 1 172 61 61 GLU H H 7.572 0.048 1 173 61 61 GLU CA C 58.746 0.01 1 174 61 61 GLU N N 119.799 0.01 1 175 62 62 LEU H H 7.678 0.048 1 176 62 62 LEU HA H 3.873 0.048 1 177 62 62 LEU CA C 57.79 0.01 1 178 62 62 LEU N N 120.737 0.01 1 179 63 63 LYS H H 8.499 0.048 1 180 63 63 LYS HA H 3.529 0.048 1 181 63 63 LYS CA C 60.632 0.01 1 182 63 63 LYS N N 117.938 0.01 1 183 64 64 GLU H H 7.233 0.048 1 184 64 64 GLU HA H 4.064 0.048 1 185 64 64 GLU CA C 59.056 0.01 1 186 64 64 GLU N N 116.776 0.01 1 187 65 65 LYS H H 8.095 0.048 1 188 65 65 LYS HA H 3.904 0.048 1 189 65 65 LYS CA C 58.427 0.01 1 190 65 65 LYS N N 120.335 0.01 1 191 66 66 LEU H H 7.845 0.048 1 192 66 66 LEU HA H 3.981 0.048 1 193 66 66 LEU CA C 54.215 0.01 1 194 66 66 LEU N N 112.02 0.01 1 195 67 67 LYS H H 7.734 0.048 1 196 67 67 LYS HA H 3.898 0.048 1 197 67 67 LYS CA C 56.723 0.01 1 198 67 67 LYS N N 118.982 0.01 1 199 68 68 GLY H H 7.91 0.048 2 200 68 68 GLY CA C 45.722 0.01 2 201 68 68 GLY N N 104.542 0.01 2 202 69 69 GLU H H 8.049 0.048 1 203 69 69 GLU CA C 53.847 0.01 1 204 69 69 GLU N N 115.475 0.01 1 205 70 70 VAL H H 8.848 0.048 1 206 70 70 VAL HA H 3.16 0.048 1 207 70 70 VAL CA C 64.583 0.01 1 208 70 70 VAL N N 121.857 0.01 1 209 71 71 ILE H H 9.452 0.048 1 210 71 71 ILE HA H 4.17 0.048 1 211 71 71 ILE CA C 62.715 0.01 1 212 71 71 ILE N N 126.344 0.01 1 213 72 72 GLU H H 7.512 0.048 1 214 72 72 GLU HA H 4.521 0.048 1 215 72 72 GLU CA C 55.765 0.01 1 216 72 72 GLU N N 117.519 0.01 1 217 73 73 GLU H H 8.443 0.048 1 218 73 73 GLU HA H 5.35 0.048 1 219 73 73 GLU CA C 54.772 0.01 1 220 73 73 GLU N N 118.586 0.01 1 221 74 74 LYS H H 9.581 0.048 1 222 74 74 LYS HA H 4.705 0.048 1 223 74 74 LYS CA C 56.315 0.01 1 224 74 74 LYS N N 120.691 0.01 1 225 75 75 GLU H H 8.808 0.048 1 226 75 75 GLU HA H 4.593 0.048 1 227 75 75 GLU CA C 57.179 0.01 1 228 75 75 GLU N N 124.191 0.01 1 229 76 76 ILE H H 8.204 0.048 1 230 76 76 ILE CA C 59.703 0.01 1 231 76 76 ILE N N 121.62 0.01 1 232 77 77 THR H H 8.427 0.048 1 233 77 77 THR CA C 60.61 0.01 1 234 77 77 THR N N 116.145 0.01 1 235 78 78 LEU H H 8.612 0.048 1 236 78 78 LEU CA C 57.47 0.01 1 237 78 78 LEU N N 122.166 0.01 1 238 79 79 GLU H H 8.258 0.048 1 239 79 79 GLU CA C 58.815 0.01 1 240 79 79 GLU N N 116.857 0.01 1 241 80 80 GLU H H 7.655 0.048 1 242 80 80 GLU CA C 58.506 0.01 1 243 80 80 GLU N N 118.18 0.01 1 244 81 81 LEU H H 7.836 0.048 1 245 81 81 LEU CA C 57.042 0.01 1 246 81 81 LEU N N 120.775 0.01 1 247 82 82 ILE H H 8.046 0.048 1 248 82 82 ILE CA C 63.437 0.01 1 249 82 82 ILE N N 119.004 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name Pfam _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 9 SER H 9 SER HA 8.06933 . . . 2 3JHNHA 10 LYS H 10 LYS HA 8.5301 . . . 3 3JHNHA 11 TRP H 11 TRP HA 8.50349 . . . 4 3JHNHA 13 LYS H 13 LYS HA 8.41658 . . . 5 3JHNHA 14 PHE H 14 PHE HA 9.25758 . . . 6 3JHNHA 15 THR H 15 THR HA 9.07281 . . . 7 3JHNHA 16 THR H 16 THR HA 7.18614 . . . 8 3JHNHA 17 ASN H 17 ASN HA 10.6957 . . . 9 3JHNHA 18 LEU H 18 LEU HA 4.87583 . . . 10 3JHNHA 19 THR H 19 THR HA 6.71431 . . . 11 3JHNHA 21 GLU H 21 GLU HA 9.96807 . . . 12 3JHNHA 22 GLU H 22 GLU HA 5.36612 . . . 13 3JHNHA 23 ALA H 23 ALA HA 3.37248 . . . 14 3JHNHA 24 LYS H 24 LYS HA 4.10268 . . . 15 3JHNHA 25 ILE H 25 ILE HA 6.23019 . . . 16 3JHNHA 26 VAL H 26 VAL HA 4.6233 . . . 17 3JHNHA 28 TYR H 28 TYR HA 4.55447 . . . 18 3JHNHA 29 GLU H 29 GLU HA 4.18851 . . . 19 3JHNHA 30 LEU H 30 LEU HA 4.07046 . . . 20 3JHNHA 31 SER H 31 SER HA 3.76752 . . . 21 3JHNHA 32 THR H 32 THR HA 8.56979 . . . 22 3JHNHA 33 ARG H 33 ARG HA 7.49527 . . . 23 3JHNHA 34 ASP H 34 ASP HA 9.97283 . . . 24 3JHNHA 35 GLU H 35 GLU HA 5.87023 . . . 25 3JHNHA 36 PHE H 36 PHE HA 8.68544 . . . 26 3JHNHA 38 ARG H 38 ARG HA 7.01806 . . . 27 3JHNHA 40 PHE H 40 PHE HA 8.59456 . . . 28 3JHNHA 42 ASN H 42 ASN HA 9.19409 . . . 29 3JHNHA 45 ALA H 45 ALA HA 8.25813 . . . 30 3JHNHA 46 LYS H 46 LYS HA 6.93637 . . . 31 3JHNHA 47 VAL H 47 VAL HA 8.88801 . . . 32 3JHNHA 48 ALA H 48 ALA HA 8.03862 . . . 33 3JHNHA 49 GLU H 49 GLU HA 8.59095 . . . 34 3JHNHA 50 VAL H 50 VAL HA 9.21407 . . . 35 3JHNHA 51 VAL H 51 VAL HA 9.21573 . . . 36 3JHNHA 52 ILE H 52 ILE HA 9.86387 . . . 37 3JHNHA 54 ASP H 54 ASP HA 5.43856 . . . 38 3JHNHA 55 SER H 55 SER HA 7.72399 . . . 39 3JHNHA 56 LYS H 56 LYS HA 9.20635 . . . 40 3JHNHA 57 VAL H 57 VAL HA 7.97792 . . . 41 3JHNHA 59 ILE H 59 ILE HA 9.97451 . . . 42 3JHNHA 60 GLU H 60 GLU HA 5.3323 . . . 43 3JHNHA 61 GLU H 61 GLU HA 5.49248 . . . 44 3JHNHA 62 LEU H 62 LEU HA 5.02254 . . . 45 3JHNHA 63 LYS H 63 LYS HA 3.67101 . . . 46 3JHNHA 64 GLU H 64 GLU HA 5.0965 . . . 47 3JHNHA 65 LYS H 65 LYS HA 4.65228 . . . 48 3JHNHA 66 LEU H 66 LEU HA 6.90866 . . . 49 3JHNHA 67 LYS H 67 LYS HA 6.92456 . . . 50 3JHNHA 68 GLY H 68 GLY HA 5.58823 . . . 51 3JHNHA 69 GLU H 69 GLU HA 8.22885 . . . 52 3JHNHA 70 VAL H 70 VAL HA 5.45416 . . . 53 3JHNHA 71 ILE H 71 ILE HA 10.7078 . . . 54 3JHNHA 72 GLU H 72 GLU HA 7.09799 . . . 55 3JHNHA 73 GLU H 73 GLU HA 11.2795 . . . 56 3JHNHA 74 LYS H 74 LYS HA 7.3151 . . . 57 3JHNHA 75 GLU H 75 GLU HA 6.71634 . . . 58 3JHNHA 76 ILE H 76 ILE HA 9.02702 . . . 59 3JHNHA 82 ILE H 82 ILE HA 9.97221 . . . stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value _Residual_dipolar_coupling_value_error DNHN 9 SER H 9 SER N 4.445 ? ? . . 1 DNHN 10 LYS H 10 LYS N 5.241 ? ? . . 1 DNHN 11 TRP H 11 TRP N 5.191 ? ? . . 1 DNHN 12 ILE H 12 ILE N 3.583 ? ? . . 1 DNHN 13 LYS H 13 LYS N 0.092 ? ? . . 1 DNHN 14 PHE H 14 PHE N 0.272 ? ? . . 1 DNHN 15 THR H 15 THR N -5.025 ? ? . . 1 DNHN 16 THR H 16 THR N -7.504 ? ? . . 1 DNHN 17 ASN H 17 ASN N -8.907 ? ? . . 1 DNHN 18 LEU H 18 LEU N 4.188 ? ? . . 1 DNHN 19 THR H 19 THR N -0.232 ? ? . . 1 DNHN 21 GLU H 21 GLU N 0.284 ? ? . . 1 DNHN 22 GLU H 22 GLU N -1.186 ? ? . . 1 DNHN 23 ALA H 23 ALA N -7.86 ? ? . . 1 DNHN 25 ILE H 25 ILE N -0.1 ? ? . . 1 DNHN 27 GLN H 27 GLN N -8.164 ? ? . . 1 DNHN 28 TYR H 28 TYR N -1.614 ? ? . . 1 DNHN 29 GLU H 29 GLU N -2.893 ? ? . . 1 DNHN 30 LEU H 30 LEU N -8.119 ? ? . . 1 DNHN 31 SER H 31 SER N -6.123 ? ? . . 1 DNHN 33 ARG H 33 ARG N -2.922 ? ? . . 1 DNHN 34 ASP H 34 ASP N 3.034 ? ? . . 1 DNHN 35 GLU H 35 GLU N 6.798 ? ? . . 1 DNHN 36 PHE H 36 PHE N 4.416 ? ? . . 1 DNHN 38 ARG H 38 ARG N -1.285 ? ? . . 1 DNHN 39 VAL H 39 VAL N 0.493 ? ? . . 1 DNHN 40 PHE H 40 PHE N -0.645 ? ? . . 1 DNHN 42 ASN H 42 ASN N -1.516 ? ? . . 1 DNHN 44 TYR H 44 TYR N 6.64 ? ? . . 1 DNHN 46 LYS H 46 LYS N 2.852 ? ? . . 1 DNHN 47 VAL H 47 VAL N -1.831 ? ? . . 1 DNHN 48 ALA H 48 ALA N -0.163 ? ? . . 1 DNHN 49 GLU H 49 GLU N 0.291 ? ? . . 1 DNHN 50 VAL H 50 VAL N 3.222 ? ? . . 1 DNHN 51 VAL H 51 VAL N 3.912 ? ? . . 1 DNHN 52 ILE H 52 ILE N 3.935 ? ? . . 1 DNHN 54 ASP H 54 ASP N 5.882 ? ? . . 1 DNHN 55 SER H 55 SER N 4.878 ? ? . . 1 DNHN 56 LYS H 56 LYS N -1.418 ? ? . . 1 DNHN 57 VAL H 57 VAL N 4.104 ? ? . . 1 DNHN 59 ILE H 59 ILE N -0.939 ? ? . . 1 DNHN 60 GLU H 60 GLU N -10.867 ? ? . . 1 DNHN 61 GLU H 61 GLU N -4.952 ? ? . . 1 DNHN 63 LYS H 63 LYS N -10.043 ? ? . . 1 DNHN 64 GLU H 64 GLU N -11.157 ? ? . . 1 DNHN 65 LYS H 65 LYS N -7.349 ? ? . . 1 DNHN 66 LEU H 66 LEU N -8.534 ? ? . . 1 DNHN 67 LYS H 67 LYS N -9.038 ? ? . . 1 DNHN 68 GLY H 68 GLY N -7.722 ? ? . . 1 DNHN 69 GLU H 69 GLU N -8.98 ? ? . . 1 DNHN 70 VAL H 70 VAL N -3.698 ? ? . . 1 DNHN 71 ILE H 71 ILE N 3.88 ? ? . . 1 DNHN 72 GLU H 72 GLU N 3.435 ? ? . . 1 DNHN 74 LYS H 74 LYS N 4.185 ? ? . . 1 DNHN 75 GLU H 75 GLU N 5.435 ? ? . . 1 DNHN 76 ILE H 76 ILE N 1.926 ? ? . . 1 DNHN 77 THR H 77 THR N 4.376 ? ? . . 1 DNHN 78 LEU H 78 LEU N -8.357 ? ? . . 1 DNHN 79 GLU H 79 GLU N -6.909 ? ? . . 1 DNHN 80 GLU H 80 GLU N -3.612 ? ? . . 1 DNHN 81 LEU H 81 LEU N -9.606 ? ? . . 1 DNHN 82 ILE H 82 ILE N -4.655 ? ? . . 1 DCAHA 9 SER HA 9 SER CA -4.254 ? ? . . 1 DCAHA 10 LYS HA 10 LYS CA -13.044 ? ? . . 1 DCAHA 11 TRP HA 11 TRP CA -24.523 ? ? . . 1 DCAHA 12 ILE HA 12 ILE CA -2.138 ? ? . . 1 DCAHA 13 LYS HA 13 LYS CA -1.105 ? ? . . 1 DCAHA 14 PHE HA 14 PHE CA 6.792 ? ? . . 1 DCAHA 15 THR HA 15 THR CA 13.325 ? ? . . 1 DCAHA 16 THR HA 16 THR CA 13.599 ? ? . . 1 DCAHA 17 ASN HA 17 ASN CA 13.422 ? ? . . 1 DCAHA 18 LEU HA 18 LEU CA -7.91 ? ? . . 1 DCAHA 19 THR HA 19 THR CA -2.408 ? ? . . 1 DCAHA 21 GLU HA 21 GLU CA -2.087 ? ? . . 1 DCAHA 22 GLU HA 22 GLU CA -10.649 ? ? . . 1 DCAHA 23 ALA HA 23 ALA CA 15.549 ? ? . . 1 DCAHA 25 ILE HA 25 ILE CA -5.181 ? ? . . 1 DCAHA 27 GLN HA 27 GLN CA 13.674 ? ? . . 1 DCAHA 28 TYR HA 28 TYR CA -7.932 ? ? . . 1 DCAHA 29 GLU HA 29 GLU CA -4.975 ? ? . . 1 DCAHA 30 LEU HA 30 LEU CA 17.412 ? ? . . 1 DCAHA 31 SER HA 31 SER CA -6.914 ? ? . . 1 DCAHA 33 ARG HA 33 ARG CA 1.235 ? ? . . 1 DCAHA 34 ASP HA 34 ASP CA 0.162 ? ? . . 1 DCAHA 36 PHE HA 36 PHE CA -4.269 ? ? . . 1 DCAHA 38 ARG HA 38 ARG CA -3.895 ? ? . . 1 DCAHA 40 PHE HA 40 PHE CA -13.443 ? ? . . 1 DCAHA 42 ASN HA 42 ASN CA -1.025 ? ? . . 1 DCAHA 44 TYR HA 44 TYR CA -7.663 ? ? . . 1 DCAHA 46 LYS HA 46 LYS CA -4.558 ? ? . . 1 DCAHA 47 VAL HA 47 VAL CA 3.317 ? ? . . 1 DCAHA 48 ALA HA 48 ALA CA 5.605 ? ? . . 1 DCAHA 49 GLU HA 49 GLU CA 0.342 ? ? . . 1 DCAHA 50 VAL HA 50 VAL CA 2.139 ? ? . . 1 DCAHA 51 VAL HA 51 VAL CA -3.99 ? ? . . 1 DCAHA 52 ILE HA 52 ILE CA 2.318 ? ? . . 1 DCAHA 54 ASP HA 54 ASP CA 1.114 ? ? . . 1 DCAHA 55 SER HA 55 SER CA 0.691 ? ? . . 1 DCAHA 56 LYS HA 56 LYS CA 8.292 ? ? . . 1 DCAHA 57 VAL HA 57 VAL CA -3.971 ? ? . . 1 DCAHA 59 ILE HA 59 ILE CA -0.362 ? ? . . 1 DCAHA 60 GLU HA 60 GLU CA 5.251 ? ? . . 1 DCAHA 61 GLU HA 61 GLU CA -9.751 ? ? . . 1 DCAHA 63 LYS HA 63 LYS CA 12.613 ? ? . . 1 DCAHA 64 GLU HA 64 GLU CA -0.626 ? ? . . 1 DCAHA 65 LYS HA 65 LYS CA -8.311 ? ? . . 1 DCAHA 66 LEU HA 66 LEU CA 6 ? ? . . 1 DCAHA 67 LYS HA 67 LYS CA 3.264 ? ? . . 1 DCAHA 69 GLU HA 69 GLU CA 12.731 ? ? . . 1 DCAHA 70 VAL HA 70 VAL CA -2.366 ? ? . . 1 DCAHA 71 ILE HA 71 ILE CA -4.556 ? ? . . 1 DCAHA 72 GLU HA 72 GLU CA 4.313 ? ? . . 1 DCAHA 74 LYS HA 74 LYS CA 1.086 ? ? . . 1 DCAHA 75 GLU HA 75 GLU CA -7.684 ? ? . . 1 DCAHA 76 ILE HA 76 ILE CA -10.532 ? ? . . 1 DCAHA 77 THR HA 77 THR CA 15.982 ? ? . . 1 DCAHA 78 LEU HA 78 LEU CA -11.067 ? ? . . 1 DCAHA 79 GLU HA 79 GLU CA 13.299 ? ? . . 1 DCAHA 80 GLU HA 80 GLU CA -11.189 ? ? . . 1 DCAHA 81 LEU HA 81 LEU CA 8.81 ? ? . . 1 DCAHA 82 ILE HA 82 ILE CA 2.62 ? ? . . 1 DNHN 9 SER H 9 SER N 8.21 ? ? . . 1 DNHN 10 LYS H 10 LYS N 8.234 ? ? . . 1 DNHN 11 TRP H 11 TRP N -0.932 ? ? . . 1 DNHN 12 ILE H 12 ILE N -0.891 ? ? . . 1 DNHN 13 LYS H 13 LYS N -7.15 ? ? . . 1 DNHN 14 PHE H 14 PHE N -9.516 ? ? . . 1 DNHN 15 THR H 15 THR N -3.642 ? ? . . 1 DNHN 16 THR H 16 THR N -5.181 ? ? . . 1 DNHN 17 ASN H 17 ASN N 10.633 ? ? . . 1 DNHN 18 LEU H 18 LEU N -0.507 ? ? . . 1 DNHN 19 THR H 19 THR N -1.396 ? ? . . 1 DNHN 21 GLU H 21 GLU N -2.321 ? ? . . 1 DNHN 22 GLU H 22 GLU N 0.267 ? ? . . 1 DNHN 23 ALA H 23 ALA N 0.346 ? ? . . 1 DNHN 25 ILE H 25 ILE N 5.259 ? ? . . 1 DNHN 27 GLN H 27 GLN N 1.643 ? ? . . 1 DNHN 28 TYR H 28 TYR N -2.896 ? ? . . 1 DNHN 29 GLU H 29 GLU N -0.543 ? ? . . 1 DNHN 30 LEU H 30 LEU N -2.366 ? ? . . 1 DNHN 31 SER H 31 SER N -2.596 ? ? . . 1 DNHN 33 ARG H 33 ARG N -3.618 ? ? . . 1 DNHN 34 ASP H 34 ASP N 2.817 ? ? . . 1 DNHN 36 PHE H 36 PHE N -1.385 ? ? . . 1 DNHN 38 ARG H 38 ARG N -5.151 ? ? . . 1 DNHN 40 PHE H 40 PHE N -3.207 ? ? . . 1 DNHN 42 ASN H 42 ASN N -1.578 ? ? . . 1 DNHN 44 TYR H 44 TYR N 0.376 ? ? . . 1 DNHN 46 LYS H 46 LYS N 5.238 ? ? . . 1 DNHN 47 VAL H 47 VAL N -0.013 ? ? . . 1 DNHN 48 ALA H 48 ALA N 6.424 ? ? . . 1 DNHN 49 GLU H 49 GLU N -3.893 ? ? . . 1 DNHN 50 VAL H 50 VAL N -2.444 ? ? . . 1 DNHN 51 VAL H 51 VAL N 8.223 ? ? . . 1 DNHN 52 ILE H 52 ILE N 1.987 ? ? . . 1 DNHN 54 ASP H 54 ASP N -2.549 ? ? . . 1 DNHN 55 SER H 55 SER N 1.977 ? ? . . 1 DNHN 56 LYS H 56 LYS N -3.047 ? ? . . 1 DNHN 57 VAL H 57 VAL N -1.731 ? ? . . 1 DNHN 59 ILE H 59 ILE N 1.341 ? ? . . 1 DNHN 60 GLU H 60 GLU N -2.576 ? ? . . 1 DNHN 61 GLU H 61 GLU N -4.946 ? ? . . 1 DNHN 62 LEU H 62 LEU N -1.431 ? ? . . 1 DNHN 63 LYS H 63 LYS N -5.562 ? ? . . 1 DNHN 64 GLU H 64 GLU N -8.971 ? ? . . 1 DNHN 65 LYS H 65 LYS N -3.707 ? ? . . 1 DNHN 66 LEU H 66 LEU N 2.363 ? ? . . 1 DNHN 67 LYS H 67 LYS N 5.001 ? ? . . 1 DNHN 69 GLU H 69 GLU N 4.448 ? ? . . 1 DNHN 70 VAL H 70 VAL N 6.936 ? ? . . 1 DNHN 71 ILE H 71 ILE N -2.415 ? ? . . 1 DNHN 72 GLU H 72 GLU N -0.885 ? ? . . 1 stop_ _Details . _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_